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Results: 49

Pau Besalú-Sala, Alexander Voityuk, Josep M. Luis, Miquel Solà
Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations
Phys. Chem. Chem. Phys., 2021, 23, 5376-5384
DOI: 10.1039/D0CP06510B
Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

Carles Fuertes-Espinosa, Cristina García-Simón, Míriam Pujals, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Judit Juanhuix, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Supramolecular Fullerene Sponges as Catalytic Masks for Regioselective Functionalization of C60
Chem, 2020, 6, 169-186
DOI: 10.1016/j.chempr.2019.10.010
Keywords: Confined space, Fullerenes, Nanocages, Spectroscopy, Supramolecular chemistry

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Photoinduced electron transfer in nanotube⊃C₇₀ inclusion complexes: pheninevs . nanographene nanotubes
Chem. Commun., 2020, 56, 12624-12627
DOI: 10.1039/D0CC04261G
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Triquinoline vs Fullerene based cycloparaphenylene ionic complexes. Comparison of photoinduced charge‐shift reactions.
Chem. Eur. J., 2020, 26, 10896-10902
DOI: 10.1002/chem.202002179
Keywords: Electron and energy transfer, Fullerenes, Photovoltaic materials, Supramolecular chemistry

Pau Besalú-Sala, Josep M. Luis, Miquel Solà
Bingel‐Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerene M@C60 (M = Ø, Li+, Na+, K+, Mg+2, Ca+2, and Cl‐)
Chem. Eur. J., 2020, 26, 14481-14487
DOI: 10.1002/chem.202003208
Keywords: Computational chemistry, Cycloaddition, Endohedral fullerenes, Fullerenes, Reaction mechanisms

Miquel Solà, JesúsAntonio Luque-Urrutia, Albert Poater
Do carbon nano‐onions behave as nanoscopic Faraday cages? A comparison of the reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240
Chem. Eur. J., 2020, 26, 804-808
DOI: 10.1002/chem.201904650
Keywords: Catalysis, Confined space, Fullerenes, Nanocages, Reaction mechanisms

Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi
Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M₃ N@C₈₀ (M = Y, Gd)
J. Am. Chem. Soc., 2020, 142, 12954-12965
DOI: 10.1021/jacs.9b13768
Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

Cristina García-Simón, Cédric Colomban, Yarkin Aybars Çetin, Ana Gimeno, Míriam Pujals, Ernest Ubasart, Carles Fuertes-Espinosa, Karam Asad, Nikos Chronakis, Miquel Costas, Jesús Jiménez-Barbero, Ferran Feixas, and Xavi Ribas
Complete dynamic reconstruction of C₆₀, C₇₀ and (C₅₉N)₂ encapsulation into an adaptable supramolecular nanocapsule
J. Am. Chem. Soc., 2020, 142, 16051-16063
DOI: 10.1021/jacs.0c07591
Keywords: Computational chemistry, Fullerenes, Method development, Nanocages, Supramolecular chemistry

Edison Castro, Olivia Fernandez-Delgado, Albert Artigas, Gerardo Zavala, Fang Liu, Antonio Moreno Vicente, Antonio Rodriguez-Fortea, Jose Daniel Velasquez, Josep M. Poblet, Luis Echegoyen
α-DTC₇₀ Fullerene Performs Significantly Better than β-DTC₇₀ as Electron Transporting Material in Perovskite Solar Cells.
J. Mater. Chem. C, 2020, 8, 6813-6819
DOI: 10.1039/D0TC01382J
Keywords: Cycloaddition, Density Functional Theory, Fullerenes, Photovoltaic materials

J. Pablo Martínez, Miquel Solà
Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex
J. Phys. Chem. A, 2020, 124, 1300-1305
DOI: 10.1021/acs.jpca.9b10097
Keywords: Density Functional Theory, Electron and energy transfer, Endohedral fullerenes, Excited states, Photovoltaic materials